1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one

C12H21NO — CID 3024451

IUPAC1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
SMILESCCC1CCCCN1C(=O)C=C(C)C
InChIInChI=1S/C12H21NO/c1-4-11-7-5-6-8-13(11)12(14)9-10(2)3/h9,11H,4-8H2,1-3H3
InChIKeyMNYBIPWPQNMORE-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.74
Rot. Bonds2

About 1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one

1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one (PubChem CID 3024451) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
PubChem CID3024451
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
SMILESCCC1CCCCN1C(=O)C=C(C)C
InChIInChI=1S/C12H21NO/c1-4-11-7-5-6-8-13(11)12(14)9-10(2)3/h9,11H,4-8H2,1-3H3
InChIKeyMNYBIPWPQNMORE-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one (CID 3024451) is 1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one is CCC1CCCCN1C(=O)C=C(C)C.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one?
The InChIKey is MNYBIPWPQNMORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-11-7-5-6-8-13(11)12(14)9-10(2)3/h9,11H,4-8H2,1-3H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one?
1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 3024451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).